Molecule card · MolClass #44039
4255810
4255810: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4255810Mitochondrial Fusion · compound_name
- MolClass ID
- 44039
- InChIKey
- PBQSDQFDPQKLLV-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nncn1C(=O)CCCOc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C12H12Cl2N4O2/c13-8-3-4-10(9(14)6-8)20-5-1-2-11(19)18-7-16-17-12(18)15/h3-4,6-7H,1-2,5H2,(H2,15,17)
- Stored Murcko scaffold
- n1ncn(c1)[CH]CCCOc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 14739667#40832
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.156 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.683
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4255810